3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol

C12H17FN2O3S — CID 106160682

IUPAC3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H17FN2O3S/c1-8(11(7-16)19-2)14-6-9-4-3-5-10(12(9)13)15(17)18/h3-5,8,11,14,16H,6-7H2,1-2H3
InChIKeyMOXRTSSHEQIREV-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.94
Rot. Bonds7

About 3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol

3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 106160682) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID106160682
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H17FN2O3S/c1-8(11(7-16)19-2)14-6-9-4-3-5-10(12(9)13)15(17)18/h3-5,8,11,14,16H,6-7H2,1-2H3
InChIKeyMOXRTSSHEQIREV-UHFFFAOYSA-N
XLogP1.94
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol
CID 111440336
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
2-fluoro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103948796
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-(2-methylpropyl)propanamide
CID 107349412
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 107349471
2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol
CID 103717084
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349336
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103923220
N-[(2-fluoro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 107349047
3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 107349727

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol (CID 106160682) is 3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is MOXRTSSHEQIREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-8(11(7-16)19-2)14-6-9-4-3-5-10(12(9)13)15(17)18/h3-5,8,11,14,16H,6-7H2,1-2H3.
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol?
3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 288.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).